3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline

C14H8ClF3N2O — CID 81422207

IUPAC3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2nc3ccc(Cl)cc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3N2O/c15-9-1-2-11-12(6-9)21-13(20-11)7-3-8(14(16,17)18)5-10(19)4-7/h1-6H,19H2
InChIKeyKVCLVAIOAUTCEY-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.75
Rot. Bonds1

About 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline

3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 81422207) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
PubChem CID81422207
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2nc3ccc(Cl)cc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3N2O/c15-9-1-2-11-12(6-9)21-13(20-11)7-3-8(14(16,17)18)5-10(19)4-7/h1-6H,19H2
InChIKeyKVCLVAIOAUTCEY-UHFFFAOYSA-N
XLogP4.75
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole
CID 23025660
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81434311
6-(2-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 23025649
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-[4-(6-chloro-1,3-benzoxazol-2-yl)anilino]ethanol
CID 81433846
2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline
CID 81433043
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116
2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine
CID 82771441
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 81433215

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline (CID 81422207) is 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline is Nc1cc(-c2nc3ccc(Cl)cc3o2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is KVCLVAIOAUTCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-9-1-2-11-12(6-9)21-13(20-11)7-3-8(14(16,17)18)5-10(19)4-7/h1-6H,19H2.
What are the key properties of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 312.68 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81422207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).